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PUBCHEM-ZINC00692874

 MMsINC code: MMs02729382
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)C(CCC)CCC)cc1
InChI:   InChI=1/C22H26N2O4/c1-3-7-15(8-4-2)20(25)23-17-13-11-16(12-14-17)21(26)24-19-10-6-5-9-18(19)22(27)28/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.99814  SlogP: 4.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650554  Sterimol/B1: 2.52483  Sterimol/B2: 2.53909  Sterimol/B3: 6.15283
  Sterimol/B4: 7.23218  Sterimol/L: 20.4862 
 
 Surface and Volume Properties
  Accessible surface: 688.426  Positive charged surface: 434.564  Negative charged surface: 253.862  Volume: 376.25
  Hydrophobic surface: 496.264  Hydrophilic surface: 192.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02729383
PUBCHEM-ZINC00692874